Insights into fluorine substituent effect on the electronic, optical and spectroscopic properties of borazanaphthalene

Maryam Hajipour; Reza Ghiasi; Sahar Baniyaghoob

doi:10.1016/j.rechem.2025.102326

Results in Chemistry (May 2025)

Insights into fluorine substituent effect on the electronic, optical and spectroscopic properties of borazanaphthalene

Maryam Hajipour,
Reza Ghiasi,
Sahar Baniyaghoob

Affiliations

Maryam Hajipour: Department of Chemistry, SR.C., Islamic Azad University, Tehran, Iran
Reza Ghiasi: Department of Chemistry, ET.C., Islamic Azad University, Tehran, Iran; Corresponding author.
Sahar Baniyaghoob: Department of Chemistry, SR.C., Islamic Azad University, Tehran, Iran

DOI: https://doi.org/10.1016/j.rechem.2025.102326
Journal volume & issue: Vol. 15
p. 102326

Abstract

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In this work, fluorine substituent effect on the optical and spectroscopic properties of borazanaphthalene was investigated at M062X/6-311G(d,p) level of theory. Energetic stability of possible isomers with formation of NF and BF bonds were compared. Interacting quantum atoms (IQA) and aromatic fluctuation index (FLU) results were explored the trend of isomers stability. Polarizability and first hyperpolarizability values of borazanaphthalene were computed. Electronic and Raman spectra of borazanaphthalene were provided and fluorine substituent effect on these spectra illustrated.

Published in Results in Chemistry

ISSN: 2211-7156 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Chemistry
Website: https://www.journals.elsevier.com/results-in-chemistry/

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